2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol

C25H29FN6O3 — CID 138682930

IUPAC2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol
SMILESCNc1cc2c(cn1)c(-c1cnn(C(CO)CO)c1)nn2C1CCC(Oc2ccccc2F)CC1
InChIInChI=1S/C25H29FN6O3/c1-27-24-10-22-20(12-28-24)25(16-11-29-31(13-16)18(14-33)15-34)30-32(22)17-6-8-19(9-7-17)35-23-5-3-2-4-21(23)26/h2-5,10-13,17-19,33-34H,6-9,14-15H2,1H3,(H,27,28)
InChIKeyKUEZJELASCJBPM-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.56
Rot. Bonds8

About 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol

2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol (PubChem CID 138682930) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol
PubChem CID138682930
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol
SMILESCNc1cc2c(cn1)c(-c1cnn(C(CO)CO)c1)nn2C1CCC(Oc2ccccc2F)CC1
InChIInChI=1S/C25H29FN6O3/c1-27-24-10-22-20(12-28-24)25(16-11-29-31(13-16)18(14-33)15-34)30-32(22)17-6-8-19(9-7-17)35-23-5-3-2-4-21(23)26/h2-5,10-13,17-19,33-34H,6-9,14-15H2,1H3,(H,27,28)
InChIKeyKUEZJELASCJBPM-UHFFFAOYSA-N
XLogP3.56
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol?
The IUPAC name of 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol (CID 138682930) is 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol is CNc1cc2c(cn1)c(-c1cnn(C(CO)CO)c1)nn2C1CCC(Oc2ccccc2F)CC1.
What is the InChIKey of 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol?
The InChIKey is KUEZJELASCJBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-27-24-10-22-20(12-28-24)25(16-11-29-31(13-16)18(14-33)15-34)30-32(22)17-6-8-19(9-7-17)35-23-5-3-2-4-21(23)26/h2-5,10-13,17-19,33-34H,6-9,14-15H2,1H3,(H,27,28).
What are the key properties of 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol?
2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol has a molecular weight of 480.54 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol is sourced from PubChem (CID 138682930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).